3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene

C26H25N3O2 — CID 59358877

IUPAC3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
SMILESCCC(COc1ccc(-n2cnc3c4cccnc4c4c(C)cccc4c32)cc1)OC
InChIInChI=1S/C26H25N3O2/c1-4-19(30-3)15-31-20-12-10-18(11-13-20)29-16-28-25-22-9-6-14-27-24(22)23-17(2)7-5-8-21(23)26(25)29/h5-14,16,19H,4,15H2,1-3H3
InChIKeyLFGHXQJMIVNJLZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.84
Rot. Bonds6

About 3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene

3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene (PubChem CID 59358877) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene.

Molecular Properties

Compound Name3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
PubChem CID59358877
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
SMILESCCC(COc1ccc(-n2cnc3c4cccnc4c4c(C)cccc4c32)cc1)OC
InChIInChI=1S/C26H25N3O2/c1-4-19(30-3)15-31-20-12-10-18(11-13-20)29-16-28-25-22-9-6-14-27-24(22)23-17(2)7-5-8-21(23)26(25)29/h5-14,16,19H,4,15H2,1-3H3
InChIKeyLFGHXQJMIVNJLZ-UHFFFAOYSA-N
XLogP5.84
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?
The IUPAC name of 3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene (CID 59358877) is 3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene.
What is the SMILES notation for 3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?
The canonical SMILES for 3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene is CCC(COc1ccc(-n2cnc3c4cccnc4c4c(C)cccc4c32)cc1)OC.
What is the InChIKey of 3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?
The InChIKey is LFGHXQJMIVNJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-4-19(30-3)15-31-20-12-10-18(11-13-20)29-16-28-25-22-9-6-14-27-24(22)23-17(2)7-5-8-21(23)26(25)29/h5-14,16,19H,4,15H2,1-3H3.
What are the key properties of 3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?
3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene has a molecular weight of 411.51 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxybutoxy)phenyl]-14-methyl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene is sourced from PubChem (CID 59358877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).